2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C23H20BrN3O2 — CID 29147479

IUPAC2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccccc1CN/N=C\c1ccc(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C23H20BrN3O2/c1-28-22-9-5-4-7-19(22)15-27-26-14-17-10-11-23(21(24)12-17)29-16-20-8-3-2-6-18(20)13-25/h2-12,14,27H,15-16H2,1H3/b26-14-
InChIKeyLIMLCTVJSQBAIM-WGARJPEWSA-N
MW450.34 g/mol
LogP5.03
Rot. Bonds8

About 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 29147479) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID29147479
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Name2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccccc1CN/N=C\c1ccc(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C23H20BrN3O2/c1-28-22-9-5-4-7-19(22)15-27-26-14-17-10-11-23(21(24)12-17)29-16-20-8-3-2-6-18(20)13-25/h2-12,14,27H,15-16H2,1H3/b26-14-
InChIKeyLIMLCTVJSQBAIM-WGARJPEWSA-N
XLogP5.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245582
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147432
2-[[1-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 17246062
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372
3-[[2-methoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17245967
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]-N,N-dimethylaniline
CID 29147760
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245610
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147564

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 29147479) is 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is COc1ccccc1CN/N=C\c1ccc(OCc2ccccc2C#N)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is LIMLCTVJSQBAIM-WGARJPEWSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c1-28-22-9-5-4-7-19(22)15-27-26-14-17-10-11-23(21(24)12-17)29-16-20-8-3-2-6-18(20)13-25/h2-12,14,27H,15-16H2,1H3/b26-14-.
What are the key properties of 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 450.34 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 29147479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).